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NCID-ZINC01602291

 MMsINC code: MMs02255157
Type: Neutral
Formula: C10H19N7O
SMILES:   O=C(N)c1nc[nH]c1N=NNCCN(CC)CC
InChI:   InChI=1/C10H19N7O/c1-3-17(4-2)6-5-14-16-15-10-8(9(11)18)12-7-13-10/h7H,3-6H2,1-2H3,(H2,11,18)(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.31 g/mol  logS: -1.02394  SlogP: 0.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380954  Sterimol/B1: 2.24402  Sterimol/B2: 2.39665  Sterimol/B3: 4.59665
  Sterimol/B4: 6.41899  Sterimol/L: 16.0598 
 
 Surface and Volume Properties
  Accessible surface: 530.715  Positive charged surface: 397.863  Negative charged surface: 132.853  Volume: 247
  Hydrophobic surface: 317.946  Hydrophilic surface: 212.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02255158
NCID-ZINC01602291